Mercurial > repos > chemteam > biopdb_align_and_rmsd

diff BioPDB_align_and_rmsd.py @ 1:a40867ca69fe draft default tip

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit e9345f76e3f953eea14bad2287cbc5a9c1ff882e
author chemteam
date Tue, 25 Mar 2025 07:25:58 +0000
parents 6352d6dd74e2
children
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--- a/BioPDB_align_and_rmsd.py	Thu Jun 06 07:09:14 2024 +0000
+++ b/BioPDB_align_and_rmsd.py	Tue Mar 25 07:25:58 2025 +0000
@@ -95,7 +95,7 @@
 
     # Save RMSD into an output file:
     with open(args.rmsd, 'w') as rmsd_out:
-        rmsd_out.write(str(super_imposer.rms))
+        rmsd_out.write("{}\n".format(super_imposer.rms))
 
     # Save aligned coordinates of the model:
     io = Bio.PDB.PDBIO()